N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

C22H27N4O5S- — CID 155760704

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCc1nc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)co1
InChIInChI=1S/C22H28N4O5S/c1-14-23-20(13-31-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21/h12-13,17H,2-11H2,1H3,(H2,24,25,27)/p-1
InChIKeyMXZROWCNPJBDNI-UHFFFAOYSA-M
MW459.55 g/mol
LogP2.02
Rot. Bonds5

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 155760704) has the molecular formula C22H27N4O5S- and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
PubChem CID155760704
Molecular FormulaC22H27N4O5S-
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCc1nc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)co1
InChIInChI=1S/C22H28N4O5S/c1-14-23-20(13-31-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21/h12-13,17H,2-11H2,1H3,(H2,24,25,27)/p-1
InChIKeyMXZROWCNPJBDNI-UHFFFAOYSA-M
XLogP2.02
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760589
N'-[(3-ethyl-4-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760729
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760615
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760700
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
CID 155760764
CID 155225191
CID 155225191
CID 155225081
CID 155225081
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155225247
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327
CID 155225246
CID 155225246
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
CID 158292127
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 155225109

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 155760704) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is Cc1nc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)co1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The InChIKey is MXZROWCNPJBDNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N4O5S/c1-14-23-20(13-31-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21/h12-13,17H,2-11H2,1H3,(H2,24,25,27)/p-1.
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 459.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 155760704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).